3-[(3aS,6aR)-1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid

C27H27ClF3N5O5S — CID 163283915

About 3-[(3aS,6aR)-1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid

3-[(3aS,6aR)-1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid (PubChem CID 163283915) has the molecular formula C27H27ClF3N5O5S and a molecular weight of 626.06 g/mol. Its IUPAC name is 3-[(3aS,6aR)-1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(3aS,6aR)-1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 163283915
• Molecular Formula: C27H27ClF3N5O5S
• Molecular Weight: 626.06 g/mol
• Exact Mass: 625.14
• IUPAC Name: 3-[(3aS,6aR)-1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid
• SMILES: COC(=O)C1=C(CN2CC(F)(F)[C@@H]3C(=O)N(CC(C)(C)C(=O)O)C[C@@H]32)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C27H27ClF3N5O5S/c1-26(2,25(39)40)11-36-10-17-19(23(36)37)27(30,31)12-35(17)9-16-18(24(38)41-3)20(14-5-4-13(29)8-15(14)28)34-21(33-16)22-32-6-7-42-22/h4-8,17,19-20H,9-12H2,1-3H3,(H,33,34)(H,39,40)/t17-,19-,20?/m0/s1
• InChIKey: LZWCAXJOQPKNMK-CTCAENTCSA-N
• XLogP: 3.34
• TPSA: 124.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.06
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aR)-1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[(3aS,6aR)-1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid (CID 163283915) is 3-[(3aS,6aR)-1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[(3aS,6aR)-1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[(3aS,6aR)-1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid is COC(=O)C1=C(CN2CC(F)(F)[C@@H]3C(=O)N(CC(C)(C)C(=O)O)C[C@@H]32)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of 3-[(3aS,6aR)-1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid?

The InChIKey is LZWCAXJOQPKNMK-CTCAENTCSA-N. The full InChI is InChI=1S/C27H27ClF3N5O5S/c1-26(2,25(39)40)11-36-10-17-19(23(36)37)27(30,31)12-35(17)9-16-18(24(38)41-3)20(14-5-4-13(29)8-15(14)28)34-21(33-16)22-32-6-7-42-22/h4-8,17,19-20H,9-12H2,1-3H3,(H,33,34)(H,39,40)/t17-,19-,20?/m0/s1.

What are the key properties of 3-[(3aS,6aR)-1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid?

3-[(3aS,6aR)-1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid has a molecular weight of 626.06 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,6aR)-1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 163283915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).